1-methyl-N-(pyridin-3-ylmethyl)-N-(quinoxalin-5-ylmethyl)piperidin-4-amine

• ChemBase编号: 847705
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(CN(C2CCN(CC2)C)Cc2cnccc2)c2nccnc2ccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc2c1nccn2)Cc1cccnc1
• InChI: InChI=1S/C21H25N5/c1-25-12-7-19(8-13-25)26(15-17-4-3-9-22-14-17)16-18-5-2-6-20-21(18)24-11-10-23-20/h2-6,9-11,14,19H,7-8,12-13,15-16H2,1H3
• InChIKey: XWYUEQMKCTWITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(quinoxalin-5-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(quinoxalin-5-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-(3-pyridinylmethyl)-N-(5-quinoxalinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.950196
• LogD (pH = 7.4): -0.35056606
• Log P: 1.774082
• 摩尔折射率: 103.8999 cm^3
• 极化性: 41.87259 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.16
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5